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Fully ab initio finite-size corrections for charged defect supercell calculations

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Freysoldt,  Christoph
Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Van de Walle,  Chris G.
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Freysoldt, C., Neugebauer, J., & Van de Walle, C. G. (2009). Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters, 102(1): 016402. doi:10.1103/PhysRevLett.102.016402.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-42BA-9
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